Department of Chemical Engineering, Istanbul Technical University, 34469 Istanbul, Turkey.
Langmuir. 2011 Apr 19;27(8):4986-93. doi: 10.1021/la200685c. Epub 2011 Mar 23.
The effect of strong and weak hydrophilic sites, Al atoms with associated extraframework Na cations and silanol nests, respectively, in high-silica MFI zeolites on water adsorption was investigated using Monte Carlo simulations. For this purpose, a new empirical model to represent potential energy interactions between water molecules and the MFI framework was developed, which reproduced the hydrophobic characteristics of a siliceous MFI-type zeolite, silicalite-1, with both the vapor-phase adsorption isotherm and heats of adsorption at 298 K being in good agreement with experimental data. The proposed model is also compatible with previous hydrocarbon potential models and can be used in the adsorption simulations of VOC-water mixtures. Adsorption simulations revealed that strongly hydrophilic Al sites in Na-ZSM-5 zeolites coordinate two water molecules per site at low coverage, which promotes water clustering in the vicinity of these sites. However, weakly hydrophilic silanol nests in silicalite-1 are in coordination with a single water molecule per site, which does not affect the adsorption capacity significantly as expected. However, even in the presence of 0.125 silanol nest per unit cell, the increase in the heat of adsorption at low coverage is drastic.
采用蒙特卡罗模拟研究了强亲水性和弱亲水性位、与额外骨架 Na 阳离子相连的 Al 原子和硅醇窝,分别在高硅 MFI 沸石中对水吸附的影响。为此,开发了一种新的经验模型来表示水分子和 MFI 骨架之间的势能相互作用,该模型再现了疏水性硅质 MFI 型沸石硅沸石-1 的特性,蒸气相吸附等温线和 298 K 下的吸附热与实验数据吻合良好。所提出的模型也与以前的碳氢化合物势模型兼容,可用于 VOC-水混合物的吸附模拟。吸附模拟表明,Na-ZSM-5 沸石中的强亲水性 Al 位在低覆盖率下每个位配位两个水分子,这促进了这些位附近的水分子聚集。然而,硅沸石-1 中的弱亲水性硅醇窝每个位配位一个水分子,这并不像预期的那样显著影响吸附能力。然而,即使存在 0.125 个硅醇窝/单位晶胞,低覆盖率下吸附热的增加也非常剧烈。